(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C21H19F2NO4 — CID 9368556

IUPAC(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@H](C)c2cc3ccccc3o2)c1OC(F)F
InChIInChI=1S/C21H19F2NO4/c1-13(18-12-15-6-3-4-8-16(15)27-18)24-19(25)11-10-14-7-5-9-17(26-2)20(14)28-21(22)23/h3-13,21H,1-2H3,(H,24,25)/b11-10+/t13-/m1/s1
InChIKeyXSSSHBDWTQAYAN-OCHBPSSRSA-N
MW387.38 g/mol
LogP4.93
Rot. Bonds7

About (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 9368556) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID9368556
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@H](C)c2cc3ccccc3o2)c1OC(F)F
InChIInChI=1S/C21H19F2NO4/c1-13(18-12-15-6-3-4-8-16(15)27-18)24-19(25)11-10-14-7-5-9-17(26-2)20(14)28-21(22)23/h3-13,21H,1-2H3,(H,24,25)/b11-10+/t13-/m1/s1
InChIKeyXSSSHBDWTQAYAN-OCHBPSSRSA-N
XLogP4.93
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 9366370
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9368335
(E)-N-[1-(2-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46612539
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 46612704
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-phenylprop-2-enamide
CID 9365900
(E)-3-(2-methoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]prop-2-enamide
CID 78798391
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[(1R)-1-(2-methoxyphenyl)ethyl]urea
CID 41435507
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26701117
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618934
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 9368556) is (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)N[C@H](C)c2cc3ccccc3o2)c1OC(F)F.
What is the InChIKey of (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is XSSSHBDWTQAYAN-OCHBPSSRSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-13(18-12-15-6-3-4-8-16(15)27-18)24-19(25)11-10-14-7-5-9-17(26-2)20(14)28-21(22)23/h3-13,21H,1-2H3,(H,24,25)/b11-10+/t13-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 387.38 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 9368556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).